MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00645284

Type: Neutral
Formula: C₁₈H₁₉NO

SMILES:

O=C(N1CCc2c1cccc2)CC(C)c1ccccc1

InChI:

InChI=1/C18H19NO/c1-14(15-7-3-2-4-8-15)13-18(20)19-12-11-16-9-5-6-10-17(16)19/h2-10,14H,11-13H2,1H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.6903 kcal/mol

Physical Properties
Molecular Weight: 265.356 g/mol	logS: -3.89136	SlogP: 3.76947	Reactive groups: 0

Topological Properties
Globularity: 0.0765373	Sterimol/B1: 2.30751	Sterimol/B2: 2.36095	Sterimol/B3: 4.723
Sterimol/B4: 7.40772	Sterimol/L: 14.1711

Surface and Volume Properties
Accessible surface: 513.22	Positive charged surface: 317.699	Negative charged surface: 195.521	Volume: 275.875
Hydrophobic surface: 468.996	Hydrophilic surface: 44.224

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.